(2S,2'R)-1'-[(2R)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]spiro[bicyclo[2.2.2]octane-2,4'-pyrrolidine]-2'-carboxylic acid

C27H38N2O5 — CID 67826277

About (2S,2'R)-1'-[(2R)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]spiro[bicyclo[2.2.2]octane-2,4'-pyrrolidine]-2'-carboxylic acid

(2S,2'R)-1'-[(2R)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]spiro[bicyclo[2.2.2]octane-2,4'-pyrrolidine]-2'-carboxylic acid (PubChem CID 67826277) has the molecular formula C27H38N2O5 and a molecular weight of 470.61 g/mol. Its IUPAC name is (2S,2'R)-1'-[(2R)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]spiro[bicyclo[2.2.2]octane-2,4'-pyrrolidine]-2'-carboxylic acid.

Molecular Properties

• Compound Name: (2S,2'R)-1'-[(2R)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]spiro[bicyclo[2.2.2]octane-2,4'-pyrrolidine]-2'-carboxylic acid
• PubChem CID: 67826277
• Molecular Formula: C27H38N2O5
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.28
• IUPAC Name: (2S,2'R)-1'-[(2R)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]spiro[bicyclo[2.2.2]octane-2,4'-pyrrolidine]-2'-carboxylic acid
• SMILES: CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N1C[C@@]2(CC3CCC2CC3)C[C@@H]1C(=O)O
• InChI: InChI=1S/C27H38N2O5/c1-3-34-26(33)22(14-11-19-7-5-4-6-8-19)28-18(2)24(30)29-17-27(16-23(29)25(31)32)15-20-9-12-21(27)13-10-20/h4-8,18,20-23,28H,3,9-17H2,1-2H3,(H,31,32)/t18-,20?,21?,22-,23-,27-/m1/s1
• InChIKey: NWHCDUODNHUNLN-TXIQMENMSA-N
• XLogP: 3.41
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.61
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,2'R)-1'-[(2R)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]spiro[bicyclo[2.2.2]octane-2,4'-pyrrolidine]-2'-carboxylic acid?

The IUPAC name of (2S,2'R)-1'-[(2R)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]spiro[bicyclo[2.2.2]octane-2,4'-pyrrolidine]-2'-carboxylic acid (CID 67826277) is (2S,2'R)-1'-[(2R)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]spiro[bicyclo[2.2.2]octane-2,4'-pyrrolidine]-2'-carboxylic acid.

What is the SMILES notation for (2S,2'R)-1'-[(2R)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]spiro[bicyclo[2.2.2]octane-2,4'-pyrrolidine]-2'-carboxylic acid?

The canonical SMILES for (2S,2'R)-1'-[(2R)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]spiro[bicyclo[2.2.2]octane-2,4'-pyrrolidine]-2'-carboxylic acid is CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N1C[C@@]2(CC3CCC2CC3)C[C@@H]1C(=O)O.

What is the InChIKey of (2S,2'R)-1'-[(2R)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]spiro[bicyclo[2.2.2]octane-2,4'-pyrrolidine]-2'-carboxylic acid?

The InChIKey is NWHCDUODNHUNLN-TXIQMENMSA-N. The full InChI is InChI=1S/C27H38N2O5/c1-3-34-26(33)22(14-11-19-7-5-4-6-8-19)28-18(2)24(30)29-17-27(16-23(29)25(31)32)15-20-9-12-21(27)13-10-20/h4-8,18,20-23,28H,3,9-17H2,1-2H3,(H,31,32)/t18-,20?,21?,22-,23-,27-/m1/s1.

What are the key properties of (2S,2'R)-1'-[(2R)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]spiro[bicyclo[2.2.2]octane-2,4'-pyrrolidine]-2'-carboxylic acid?

(2S,2'R)-1'-[(2R)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]spiro[bicyclo[2.2.2]octane-2,4'-pyrrolidine]-2'-carboxylic acid has a molecular weight of 470.61 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,2'R)-1'-[(2R)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]spiro[bicyclo[2.2.2]octane-2,4'-pyrrolidine]-2'-carboxylic acid is sourced from PubChem (CID 67826277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).